REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vcb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADDTFEALCI EPFSSPPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 D N 1.420 121.801 120.400 -0.031 0.000 2.304 2 D HA 0.525 5.164 4.640 -0.000 0.000 0.247 2 D C -0.714 175.422 176.300 -0.273 0.000 1.089 2 D CA -0.049 53.828 54.000 -0.204 0.000 0.910 2 D CB 2.548 43.185 40.800 -0.272 0.000 1.199 2 D HN 0.218 nan 8.370 nan 0.000 0.426 3 V N 2.174 121.814 119.914 -0.455 0.000 2.769 3 V HA 0.406 4.526 4.120 -0.000 0.000 0.312 3 V C -1.133 174.599 176.094 -0.604 0.000 1.061 3 V CA -0.662 61.473 62.300 -0.275 0.000 0.931 3 V CB 1.740 33.517 31.823 -0.077 0.000 1.010 3 V HN 0.331 nan 8.190 nan 0.000 0.433 4 F N 5.485 125.460 119.950 0.043 0.000 2.449 4 F HA 0.673 5.200 4.527 -0.000 0.000 0.342 4 F C -0.002 175.810 175.800 0.021 0.000 1.127 4 F CA -0.465 57.560 58.000 0.042 0.000 0.975 4 F CB 1.282 40.326 39.000 0.074 0.000 1.146 4 F HN 0.120 nan 8.300 nan 0.000 0.444 5 L N 3.458 124.717 121.223 0.060 0.000 2.303 5 L HA 0.668 5.008 4.340 -0.000 0.000 0.266 5 L C -0.540 176.276 176.870 -0.090 0.000 1.011 5 L CA -0.991 53.820 54.840 -0.049 0.000 0.818 5 L CB 2.278 44.212 42.059 -0.208 0.000 1.326 5 L HN 0.623 nan 8.230 nan 0.000 0.435 6 M N 2.779 122.267 119.600 -0.188 0.000 1.980 6 M HA 0.461 4.941 4.480 -0.000 0.000 0.282 6 M C -1.348 174.799 176.300 -0.254 0.000 0.878 6 M CA -0.245 54.821 55.300 -0.390 0.000 0.900 6 M CB 0.755 33.115 32.600 -0.400 0.000 1.577 6 M HN 0.412 nan 8.290 nan 0.000 0.396 7 I N 4.515 124.951 120.570 -0.224 0.000 2.436 7 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 7 I C 0.029 176.055 176.117 -0.151 0.000 1.083 7 I CA 0.107 61.308 61.300 -0.165 0.000 1.372 7 I CB 0.250 38.164 38.000 -0.142 0.000 1.408 7 I HN 0.601 nan 8.210 nan 0.000 0.516 8 R N 6.522 126.943 120.500 -0.132 0.000 2.599 8 R HA 0.733 5.073 4.340 -0.000 0.000 0.295 8 R C -0.598 175.627 176.300 -0.124 0.000 0.963 8 R CA -0.974 55.052 56.100 -0.123 0.000 0.883 8 R CB 2.702 32.920 30.300 -0.136 0.000 1.171 8 R HN 0.579 nan 8.270 nan 0.000 0.450 9 R N 1.653 122.089 120.500 -0.106 0.000 2.523 9 R HA 0.144 4.484 4.340 -0.000 0.000 0.278 9 R C -1.478 174.853 176.300 0.051 0.000 1.150 9 R CA -0.708 55.343 56.100 -0.082 0.000 0.987 9 R CB 0.731 30.873 30.300 -0.263 0.000 1.232 9 R HN 0.788 nan 8.270 nan 0.000 0.424 10 H N 4.126 123.132 119.070 -0.106 0.000 2.581 10 H HA -0.168 4.388 4.556 -0.000 0.000 0.308 10 H C -0.069 175.242 175.328 -0.027 0.000 0.924 10 H CA 1.536 57.548 56.048 -0.060 0.000 1.005 10 H CB -0.559 29.183 29.762 -0.033 0.000 1.612 10 H HN 0.851 nan 8.280 nan 0.000 0.332 11 K N -1.438 119.000 120.400 0.063 0.000 3.290 11 K HA -0.268 4.052 4.320 -0.000 0.000 0.309 11 K C 0.106 176.772 176.600 0.109 0.000 1.207 11 K CA 1.692 58.033 56.287 0.090 0.000 0.939 11 K CB -0.978 31.576 32.500 0.090 0.000 1.230 11 K HN 0.573 nan 8.250 nan 0.000 0.428 12 T N 0.473 115.076 114.554 0.081 0.000 2.859 12 T HA 0.423 4.772 4.350 -0.000 0.000 0.281 12 T C -0.222 174.503 174.700 0.041 0.000 1.005 12 T CA -0.304 61.836 62.100 0.067 0.000 1.025 12 T CB 2.062 70.952 68.868 0.036 0.000 0.977 12 T HN 0.197 nan 8.240 nan 0.000 0.458 13 T N 2.633 117.222 114.554 0.058 0.000 3.483 13 T HA 0.512 4.862 4.350 -0.000 0.000 0.329 13 T C -1.270 173.423 174.700 -0.011 0.000 1.014 13 T CA -0.636 61.464 62.100 0.001 0.000 1.056 13 T CB 0.153 69.062 68.868 0.069 0.000 1.090 13 T HN 0.476 nan 8.240 nan 0.000 0.460 14 I N 4.862 125.380 120.570 -0.086 0.000 2.336 14 I HA 0.466 4.635 4.170 -0.000 0.000 0.292 14 I C -0.659 175.378 176.117 -0.133 0.000 0.991 14 I CA -0.885 60.397 61.300 -0.030 0.000 1.227 14 I CB 1.148 39.135 38.000 -0.021 0.000 1.366 14 I HN 0.566 nan 8.210 nan 0.000 0.466 15 F N 4.486 124.455 119.950 0.033 0.000 2.385 15 F HA 0.499 5.026 4.527 -0.000 0.000 0.360 15 F C 0.550 176.371 175.800 0.035 0.000 1.122 15 F CA -0.169 57.857 58.000 0.045 0.000 1.090 15 F CB 1.612 40.645 39.000 0.054 0.000 1.150 15 F HN 0.339 nan 8.300 nan 0.000 0.472 16 T N 2.611 117.256 114.554 0.152 0.000 2.792 16 T HA 0.388 4.738 4.350 -0.000 0.000 0.303 16 T C -1.762 172.950 174.700 0.019 0.000 1.310 16 T CA -0.756 61.391 62.100 0.078 0.000 1.007 16 T CB 1.457 70.325 68.868 0.001 0.000 1.335 16 T HN 0.676 nan 8.240 nan 0.000 0.504 17 D N 0.491 120.849 120.400 -0.070 0.000 2.533 17 D HA 0.792 5.432 4.640 -0.000 0.000 0.247 17 D C -0.668 175.489 176.300 -0.237 0.000 1.056 17 D CA -0.797 53.034 54.000 -0.282 0.000 1.054 17 D CB 2.077 42.587 40.800 -0.484 0.000 1.400 17 D HN 0.949 nan 8.370 nan 0.000 0.533 18 A N -0.215 122.428 122.820 -0.295 0.000 2.544 18 A HA 0.439 4.759 4.320 -0.000 0.000 0.291 18 A C -1.427 176.048 177.584 -0.182 0.000 1.055 18 A CA -0.956 50.967 52.037 -0.190 0.000 0.651 18 A CB 1.171 20.076 19.000 -0.159 0.000 1.296 18 A HN 0.360 nan 8.150 nan 0.000 0.431 19 K N 0.724 121.059 120.400 -0.109 0.000 2.185 19 K HA 0.243 4.563 4.320 -0.000 0.000 0.271 19 K C 0.868 177.440 176.600 -0.046 0.000 1.013 19 K CA -0.248 55.994 56.287 -0.074 0.000 0.943 19 K CB 1.258 33.734 32.500 -0.040 0.000 0.998 19 K HN 0.880 nan 8.250 nan 0.000 0.468 20 E N 0.941 121.129 120.200 -0.019 0.000 2.204 20 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 20 E C 0.963 177.581 176.600 0.029 0.000 0.990 20 E CA 1.259 57.672 56.400 0.021 0.000 0.821 20 E CB 0.298 30.018 29.700 0.033 0.000 0.750 20 E HN 0.595 nan 8.360 nan 0.000 0.477 21 S N -0.449 115.260 115.700 0.014 0.000 2.558 21 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 21 S C 0.940 175.550 174.600 0.017 0.000 0.975 21 S CA -0.054 58.157 58.200 0.018 0.000 0.912 21 S CB 0.333 63.540 63.200 0.013 0.000 0.776 21 S HN 0.105 nan 8.310 nan 0.000 0.526 22 S N 2.497 118.200 115.700 0.005 0.000 2.576 22 S HA 0.360 4.830 4.470 -0.000 0.000 0.272 22 S C 0.385 174.998 174.600 0.022 0.000 1.352 22 S CA 0.115 58.316 58.200 0.002 0.000 1.021 22 S CB 0.322 63.504 63.200 -0.031 0.000 0.887 22 S HN 0.683 nan 8.310 nan 0.000 0.542 23 T N 0.871 115.447 114.554 0.036 0.000 2.925 23 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 23 T C 1.322 176.054 174.700 0.055 0.000 1.021 23 T CA -0.764 61.374 62.100 0.064 0.000 1.042 23 T CB 1.138 70.069 68.868 0.105 0.000 1.037 23 T HN 0.390 nan 8.240 nan 0.000 0.481 24 V N 1.413 121.369 119.914 0.069 0.000 2.380 24 V HA -0.119 4.001 4.120 -0.000 0.000 0.251 24 V C 2.049 178.165 176.094 0.038 0.000 1.063 24 V CA 2.189 64.516 62.300 0.044 0.000 1.055 24 V CB -1.230 30.633 31.823 0.065 0.000 0.657 24 V HN 0.896 nan 8.190 nan 0.000 0.455 25 F N 1.367 121.309 119.950 -0.013 0.000 2.134 25 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 25 F C 2.370 178.162 175.800 -0.013 0.000 1.097 25 F CA 2.052 60.045 58.000 -0.012 0.000 1.264 25 F CB -0.279 38.716 39.000 -0.009 0.000 1.001 25 F HN 0.253 nan 8.300 nan 0.000 0.479 26 E N 0.265 120.410 120.200 -0.092 0.000 2.204 26 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 26 E C 2.375 178.855 176.600 -0.200 0.000 0.990 26 E CA 1.050 57.358 56.400 -0.152 0.000 0.821 26 E CB -0.326 29.366 29.700 -0.014 0.000 0.750 26 E HN 0.476 nan 8.360 nan 0.000 0.477 27 L N 0.899 122.020 121.223 -0.170 0.000 2.109 27 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 27 L C 2.139 178.899 176.870 -0.184 0.000 1.086 27 L CA 1.195 55.939 54.840 -0.160 0.000 0.760 27 L CB -0.040 41.930 42.059 -0.148 0.000 0.910 27 L HN 0.059 nan 8.230 nan 0.000 0.437 28 K N -0.844 119.409 120.400 -0.246 0.000 2.147 28 K HA -0.157 4.162 4.320 -0.000 0.000 0.205 28 K C 2.161 178.605 176.600 -0.259 0.000 1.049 28 K CA 0.752 56.900 56.287 -0.232 0.000 0.936 28 K CB 0.013 32.343 32.500 -0.283 0.000 0.722 28 K HN 0.167 nan 8.250 nan 0.000 0.446 29 R N 1.007 121.282 120.500 -0.374 0.000 2.070 29 R HA -0.063 4.277 4.340 -0.000 0.000 0.233 29 R C 2.237 178.451 176.300 -0.144 0.000 1.137 29 R CA 1.297 57.230 56.100 -0.277 0.000 0.945 29 R CB -0.763 29.371 30.300 -0.276 0.000 0.845 29 R HN 0.267 nan 8.270 nan 0.000 0.430 30 I N 0.646 121.140 120.570 -0.127 0.000 2.264 30 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 30 I C 2.310 178.395 176.117 -0.054 0.000 1.111 30 I CA 1.154 62.407 61.300 -0.078 0.000 1.382 30 I CB -0.317 37.636 38.000 -0.078 0.000 1.060 30 I HN -0.076 nan 8.210 nan 0.000 0.418 31 V N 0.689 120.568 119.914 -0.059 0.000 2.407 31 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 31 V C 2.485 178.591 176.094 0.020 0.000 1.055 31 V CA 2.060 64.354 62.300 -0.010 0.000 1.049 31 V CB -0.654 31.171 31.823 0.003 0.000 0.662 31 V HN 0.504 nan 8.190 nan 0.000 0.455 32 E N 0.568 120.758 120.200 -0.015 0.000 2.058 32 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 32 E C 2.296 178.888 176.600 -0.013 0.000 0.997 32 E CA 1.546 57.937 56.400 -0.016 0.000 0.801 32 E CB -0.507 29.165 29.700 -0.048 0.000 0.746 32 E HN 0.560 nan 8.360 nan 0.000 0.450 33 G N 1.015 109.803 108.800 -0.020 0.000 2.442 33 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 33 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 33 G C 1.547 176.448 174.900 0.002 0.000 1.141 33 G CA 1.080 46.173 45.100 -0.012 0.000 0.763 33 G HN 0.260 nan 8.290 nan 0.000 0.554 34 I N -0.045 120.531 120.570 0.011 0.000 2.188 34 I HA 0.043 4.213 4.170 -0.000 0.000 0.237 34 I C 2.146 178.288 176.117 0.041 0.000 1.073 34 I CA 0.693 62.009 61.300 0.026 0.000 1.359 34 I CB -0.191 37.827 38.000 0.030 0.000 1.083 34 I HN 0.009 nan 8.210 nan 0.000 0.412 35 L N 1.099 122.365 121.223 0.071 0.000 2.627 35 L HA 0.073 4.413 4.340 -0.000 0.000 0.232 35 L C -0.137 176.748 176.870 0.026 0.000 1.150 35 L CA -0.070 54.831 54.840 0.103 0.000 0.917 35 L CB -0.351 41.869 42.059 0.268 0.000 1.104 35 L HN 0.220 nan 8.230 nan 0.000 0.445 36 K N 2.146 122.546 120.400 -0.001 0.000 4.418 36 K HA -0.165 4.155 4.320 -0.000 0.000 0.285 36 K C -0.609 175.926 176.600 -0.108 0.000 0.874 36 K CA 0.820 57.081 56.287 -0.043 0.000 0.844 36 K CB -1.129 31.346 32.500 -0.042 0.000 1.691 36 K HN 0.312 nan 8.250 nan 0.000 0.433 37 R N 0.124 120.564 120.500 -0.100 0.000 2.523 37 R HA 0.268 4.607 4.340 -0.000 0.000 0.278 37 R C -2.776 173.480 176.300 -0.072 0.000 1.150 37 R CA -2.017 53.977 56.100 -0.176 0.000 0.987 37 R CB 1.862 31.931 30.300 -0.385 0.000 1.232 37 R HN -0.019 nan 8.270 nan 0.000 0.424 38 P HA 0.105 nan 4.420 nan 0.000 0.268 38 P C -1.834 175.472 177.300 0.010 0.000 1.205 38 P CA -0.975 62.114 63.100 -0.018 0.000 0.771 38 P CB 0.602 32.297 31.700 -0.008 0.000 0.858 39 P HA -0.266 nan 4.420 nan 0.000 0.218 39 P C 0.999 178.356 177.300 0.095 0.000 1.154 39 P CA 1.694 64.800 63.100 0.010 0.000 0.872 39 P CB -0.319 31.361 31.700 -0.032 0.000 0.790 40 D N -0.577 119.892 120.400 0.114 0.000 2.309 40 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 40 D C 1.183 177.527 176.300 0.073 0.000 0.968 40 D CA 0.977 55.035 54.000 0.097 0.000 0.882 40 D CB -0.625 40.222 40.800 0.078 0.000 0.918 40 D HN 0.331 nan 8.370 nan 0.000 0.503 41 E N 0.114 120.352 120.200 0.064 0.000 2.474 41 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 41 E C 0.281 176.980 176.600 0.166 0.000 1.039 41 E CA -0.077 56.363 56.400 0.066 0.000 0.881 41 E CB 0.331 30.021 29.700 -0.017 0.000 0.970 41 E HN 0.575 nan 8.360 nan 0.000 0.486 42 Q N 0.309 120.218 119.800 0.181 0.000 2.394 42 Q HA 0.596 4.936 4.340 -0.000 0.000 0.273 42 Q C -0.656 175.416 176.000 0.121 0.000 1.089 42 Q CA -0.904 55.040 55.803 0.234 0.000 0.812 42 Q CB 2.048 30.956 28.738 0.282 0.000 1.353 42 Q HN -0.146 nan 8.270 nan 0.000 0.438 43 R N 1.643 122.210 120.500 0.111 0.000 2.534 43 R HA 0.550 4.890 4.340 -0.000 0.000 0.301 43 R C -0.990 175.333 176.300 0.038 0.000 0.961 43 R CA -0.639 55.480 56.100 0.031 0.000 0.871 43 R CB 1.672 31.996 30.300 0.041 0.000 1.170 43 R HN 0.559 nan 8.270 nan 0.000 0.446 44 L N 3.920 125.095 121.223 -0.080 0.000 2.307 44 L HA 0.517 4.856 4.340 -0.000 0.000 0.284 44 L C -0.914 175.907 176.870 -0.081 0.000 1.023 44 L CA -0.802 54.039 54.840 0.003 0.000 0.810 44 L CB 0.731 42.780 42.059 -0.015 0.000 1.231 44 L HN 0.478 nan 8.230 nan 0.000 0.423 45 Y N 1.419 121.730 120.300 0.018 0.000 2.650 45 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 45 Y C 0.046 176.002 175.900 0.092 0.000 1.082 45 Y CA -1.255 56.870 58.100 0.042 0.000 1.171 45 Y CB 1.437 39.905 38.460 0.014 0.000 1.326 45 Y HN 0.348 nan 8.280 nan 0.000 0.513 46 K N 1.618 122.173 120.400 0.259 0.000 2.756 46 K HA 0.194 4.514 4.320 -0.000 0.000 0.218 46 K C -1.550 175.117 176.600 0.112 0.000 1.057 46 K CA -0.271 56.129 56.287 0.188 0.000 1.056 46 K CB 0.116 32.679 32.500 0.104 0.000 1.235 46 K HN 0.792 nan 8.250 nan 0.000 0.547 47 D N 3.572 124.031 120.400 0.098 0.000 2.718 47 D HA -0.159 4.481 4.640 -0.000 0.000 0.242 47 D C -0.792 175.547 176.300 0.065 0.000 1.123 47 D CA 1.502 55.531 54.000 0.049 0.000 0.690 47 D CB -0.661 40.150 40.800 0.019 0.000 1.059 47 D HN 0.898 nan 8.370 nan 0.000 0.429 48 D N -1.125 119.340 120.400 0.108 0.000 3.017 48 D HA -0.218 4.422 4.640 -0.000 0.000 0.220 48 D C 0.125 176.552 176.300 0.212 0.000 1.141 48 D CA 1.271 55.358 54.000 0.145 0.000 0.848 48 D CB -1.026 39.805 40.800 0.051 0.000 1.102 48 D HN 0.530 nan 8.370 nan 0.000 0.427 49 Q N 0.711 120.644 119.800 0.222 0.000 2.394 49 Q HA 0.477 4.817 4.340 -0.000 0.000 0.261 49 Q C -0.839 175.175 176.000 0.023 0.000 1.023 49 Q CA -0.569 55.297 55.803 0.104 0.000 0.720 49 Q CB 0.909 29.675 28.738 0.047 0.000 1.241 49 Q HN 0.370 nan 8.270 nan 0.000 0.483 50 L N 4.712 125.872 121.223 -0.107 0.000 2.525 50 L HA 0.195 4.535 4.340 -0.000 0.000 0.278 50 L C -0.717 176.044 176.870 -0.181 0.000 1.218 50 L CA 0.139 54.753 54.840 -0.377 0.000 0.878 50 L CB 0.385 42.244 42.059 -0.334 0.000 1.127 50 L HN 0.707 nan 8.230 nan 0.000 0.492 51 L N 4.061 125.178 121.223 -0.177 0.000 2.334 51 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 51 L C -0.301 176.544 176.870 -0.042 0.000 1.036 51 L CA -0.844 53.962 54.840 -0.056 0.000 0.807 51 L CB 1.383 43.449 42.059 0.012 0.000 1.231 51 L HN 0.507 nan 8.230 nan 0.000 0.438 52 D N 1.343 121.739 120.400 -0.007 0.000 2.264 52 D HA 0.055 4.695 4.640 -0.000 0.000 0.250 52 D C 0.126 176.450 176.300 0.040 0.000 1.113 52 D CA -0.243 53.761 54.000 0.007 0.000 0.871 52 D CB 1.945 42.747 40.800 0.004 0.000 1.167 52 D HN 0.520 nan 8.370 nan 0.000 0.447 53 D N 1.581 122.019 120.400 0.064 0.000 2.265 53 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 53 D C 1.988 178.356 176.300 0.114 0.000 0.977 53 D CA 0.834 54.916 54.000 0.137 0.000 0.871 53 D CB 0.057 40.980 40.800 0.205 0.000 0.925 53 D HN 0.587 nan 8.370 nan 0.000 0.485 54 G N -0.431 108.399 108.800 0.050 0.000 2.623 54 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.214 54 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.214 54 G C 0.721 175.644 174.900 0.038 0.000 1.138 54 G CA -0.068 45.050 45.100 0.030 0.000 0.794 54 G HN 0.034 nan 8.290 nan 0.000 0.535 55 K N 1.902 122.329 120.400 0.044 0.000 2.326 55 K HA 0.216 4.536 4.320 -0.000 0.000 0.275 55 K C 0.662 177.299 176.600 0.062 0.000 1.018 55 K CA -0.057 56.257 56.287 0.045 0.000 0.962 55 K CB 0.951 33.477 32.500 0.043 0.000 0.953 55 K HN 0.253 nan 8.250 nan 0.000 0.475 56 T N -0.846 113.742 114.554 0.057 0.000 2.882 56 T HA 0.229 4.578 4.350 -0.000 0.000 0.287 56 T C 1.847 176.609 174.700 0.104 0.000 1.014 56 T CA -0.731 61.407 62.100 0.064 0.000 1.049 56 T CB 0.575 69.472 68.868 0.049 0.000 1.001 56 T HN 0.427 nan 8.240 nan 0.000 0.525 57 L N 1.463 122.761 121.223 0.125 0.000 2.083 57 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 57 L C 3.031 180.057 176.870 0.260 0.000 1.083 57 L CA 1.563 56.562 54.840 0.265 0.000 0.752 57 L CB -1.352 40.793 42.059 0.143 0.000 0.899 57 L HN 1.010 nan 8.230 nan 0.000 0.433 58 G N 0.278 109.159 108.800 0.135 0.000 2.553 58 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 58 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 58 G C 1.377 176.305 174.900 0.045 0.000 1.195 58 G CA 0.953 46.103 45.100 0.084 0.000 0.779 58 G HN 0.457 nan 8.290 nan 0.000 0.577 59 E N -0.511 119.714 120.200 0.041 0.000 2.118 59 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 59 E C 2.360 178.953 176.600 -0.012 0.000 0.992 59 E CA 1.033 57.441 56.400 0.014 0.000 0.804 59 E CB -0.279 29.433 29.700 0.021 0.000 0.741 59 E HN 0.420 nan 8.360 nan 0.000 0.458 60 C N 0.251 119.561 119.300 0.016 0.000 2.511 60 C HA 0.155 4.615 4.460 -0.000 0.000 0.277 60 C C 1.717 176.518 174.990 -0.315 0.000 1.451 60 C CA 0.533 59.519 59.018 -0.054 0.000 1.735 60 C CB -1.309 26.506 27.740 0.125 0.000 1.704 60 C HN 0.746 nan 8.230 nan 0.000 0.571 61 G N -0.428 108.211 108.800 -0.268 0.000 2.176 61 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 61 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 61 G C -0.156 174.481 174.900 -0.438 0.000 0.986 61 G CA -0.494 44.390 45.100 -0.360 0.000 0.643 61 G HN 0.424 nan 8.290 nan 0.000 0.522 62 F N 2.804 122.758 119.950 0.008 0.000 2.375 62 F HA 0.593 5.120 4.527 0.000 0.000 0.362 62 F C 1.061 176.868 175.800 0.012 0.000 1.129 62 F CA 0.136 58.142 58.000 0.011 0.000 1.154 62 F CB 1.176 40.176 39.000 -0.001 0.000 1.205 62 F HN 0.231 nan 8.300 nan 0.000 0.513 63 T N -1.996 112.644 114.554 0.144 0.000 2.888 63 T HA 0.317 4.667 4.350 -0.000 0.000 0.288 63 T C 0.971 175.745 174.700 0.123 0.000 1.063 63 T CA -0.772 61.391 62.100 0.105 0.000 1.010 63 T CB 1.554 70.457 68.868 0.059 0.000 1.214 63 T HN 0.226 nan 8.240 nan 0.000 0.533 64 S N 0.155 115.919 115.700 0.108 0.000 2.419 64 S HA -0.091 4.378 4.470 -0.000 0.000 0.233 64 S C 1.576 176.250 174.600 0.122 0.000 1.016 64 S CA 1.110 59.391 58.200 0.135 0.000 0.974 64 S CB -0.384 62.884 63.200 0.113 0.000 0.786 64 S HN 0.688 nan 8.310 nan 0.000 0.492 65 Q N 0.011 119.864 119.800 0.088 0.000 2.360 65 Q HA 0.245 4.585 4.340 -0.000 0.000 0.202 65 Q C 1.313 177.357 176.000 0.072 0.000 0.915 65 Q CA 0.569 56.413 55.803 0.069 0.000 0.943 65 Q CB 0.186 28.951 28.738 0.046 0.000 1.064 65 Q HN 0.339 nan 8.270 nan 0.000 0.511 66 T N -1.610 113.003 114.554 0.097 0.000 2.980 66 T HA 0.351 4.701 4.350 -0.000 0.000 0.252 66 T C 0.347 175.142 174.700 0.158 0.000 0.962 66 T CA 0.370 62.531 62.100 0.102 0.000 0.932 66 T CB 0.621 69.531 68.868 0.071 0.000 1.188 66 T HN 0.092 nan 8.240 nan 0.000 0.500 67 A N 2.709 125.653 122.820 0.206 0.000 3.056 67 A HA 0.584 4.903 4.320 -0.000 0.000 0.328 67 A C 0.012 177.809 177.584 0.355 0.000 1.233 67 A CA -0.638 51.559 52.037 0.267 0.000 0.965 67 A CB -0.085 19.070 19.000 0.259 0.000 1.123 67 A HN 0.286 nan 8.150 nan 0.000 0.502 68 R N 1.426 122.065 120.500 0.232 0.000 2.457 68 R HA 0.348 4.688 4.340 -0.000 0.000 0.284 68 R C -2.045 174.237 176.300 -0.031 0.000 1.024 68 R CA -1.890 54.282 56.100 0.119 0.000 1.025 68 R CB 0.647 30.977 30.300 0.051 0.000 1.063 68 R HN 0.163 nan 8.270 nan 0.000 0.493 69 P HA -0.222 nan 4.420 nan 0.000 0.215 69 P C 0.476 177.685 177.300 -0.152 0.000 1.157 69 P CA 1.424 64.213 63.100 -0.519 0.000 0.874 69 P CB 0.270 31.519 31.700 -0.752 0.000 0.790 70 Q N -1.036 118.699 119.800 -0.108 0.000 2.436 70 Q HA 0.170 4.510 4.340 -0.000 0.000 0.209 70 Q C 0.772 176.789 176.000 0.028 0.000 0.965 70 Q CA 1.017 56.799 55.803 -0.035 0.000 0.910 70 Q CB -0.266 28.452 28.738 -0.035 0.000 0.980 70 Q HN 0.137 nan 8.270 nan 0.000 0.491 71 A N 1.087 123.938 122.820 0.052 0.000 3.307 71 A HA 0.349 4.669 4.320 -0.000 0.000 0.289 71 A C -2.696 174.965 177.584 0.130 0.000 1.138 71 A CA -1.246 50.846 52.037 0.092 0.000 0.860 71 A CB 0.445 19.486 19.000 0.068 0.000 1.318 71 A HN -0.032 nan 8.150 nan 0.000 0.551 72 P HA 0.300 nan 4.420 nan 0.000 0.269 72 P C 0.268 177.664 177.300 0.159 0.000 1.215 72 P CA 0.335 63.558 63.100 0.205 0.000 0.780 72 P CB 1.037 32.881 31.700 0.240 0.000 0.898 73 A N 2.756 125.683 122.820 0.177 0.000 2.340 73 A HA 0.445 4.764 4.320 -0.000 0.000 0.268 73 A C 0.328 177.992 177.584 0.133 0.000 1.100 73 A CA -0.091 52.071 52.037 0.208 0.000 0.803 73 A CB -0.251 18.990 19.000 0.401 0.000 1.043 73 A HN 0.515 nan 8.150 nan 0.000 0.488 74 T N 1.381 116.022 114.554 0.144 0.000 2.799 74 T HA 0.508 4.858 4.350 -0.000 0.000 0.286 74 T C -0.460 174.306 174.700 0.110 0.000 0.973 74 T CA -0.221 61.916 62.100 0.061 0.000 1.035 74 T CB 1.035 69.918 68.868 0.024 0.000 0.932 74 T HN 0.417 nan 8.240 nan 0.000 0.469 75 V N 2.695 122.610 119.914 0.003 0.000 2.487 75 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 75 V C 0.787 176.885 176.094 0.007 0.000 1.028 75 V CA -0.934 61.382 62.300 0.027 0.000 0.860 75 V CB 1.792 33.546 31.823 -0.115 0.000 0.991 75 V HN 1.043 nan 8.190 nan 0.000 0.427 76 G N 3.498 112.344 108.800 0.078 0.000 2.467 76 G HA2 0.531 4.490 3.960 -0.000 0.000 0.257 76 G HA3 0.531 4.490 3.960 -0.000 0.000 0.257 76 G C -1.115 173.831 174.900 0.077 0.000 1.227 76 G CA -0.130 44.990 45.100 0.033 0.000 0.835 76 G HN 0.553 nan 8.290 nan 0.000 0.556 77 L N 1.047 122.244 121.223 -0.044 0.000 2.401 77 L HA 0.864 5.204 4.340 -0.000 0.000 0.266 77 L C -0.309 176.467 176.870 -0.157 0.000 0.991 77 L CA -0.812 53.968 54.840 -0.100 0.000 0.818 77 L CB 2.127 44.017 42.059 -0.281 0.000 1.321 77 L HN 0.857 nan 8.230 nan 0.000 0.413 78 A N 3.227 125.995 122.820 -0.087 0.000 2.427 78 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 78 A C -1.353 176.248 177.584 0.027 0.000 1.036 78 A CA -0.393 51.617 52.037 -0.044 0.000 0.701 78 A CB 0.671 19.754 19.000 0.138 0.000 1.250 78 A HN 0.500 nan 8.150 nan 0.000 0.412 79 F N 1.551 121.492 119.950 -0.016 0.000 2.363 79 F HA 0.867 5.394 4.527 -0.000 0.000 0.332 79 F C 1.472 177.268 175.800 -0.006 0.000 1.039 79 F CA 0.208 58.194 58.000 -0.023 0.000 1.127 79 F CB 0.091 39.051 39.000 -0.067 0.000 1.701 79 F HN 1.477 nan 8.300 nan 0.000 0.532 80 R N -0.155 120.454 120.500 0.181 0.000 1.134 80 R HA 0.298 4.638 4.340 -0.000 0.000 0.422 80 R C -0.062 176.277 176.300 0.065 0.000 1.353 80 R CA 0.161 56.300 56.100 0.065 0.000 1.224 80 R CB -2.437 27.905 30.300 0.070 0.000 3.509 80 R HN 1.787 nan 8.270 nan 0.000 0.499 81 A N 1.275 124.110 122.820 0.026 0.000 2.141 81 A HA 0.461 4.781 4.320 -0.000 0.000 0.311 81 A C 2.053 179.662 177.584 0.042 0.000 1.377 81 A CA 1.759 53.814 52.037 0.030 0.000 0.923 81 A CB -0.716 18.290 19.000 0.010 0.000 1.158 81 A HN 2.418 nan 8.150 nan 0.000 0.520 82 D N -2.077 118.344 120.400 0.034 0.000 2.349 82 D HA 0.343 4.983 4.640 -0.000 0.000 0.224 82 D C 0.764 177.081 176.300 0.028 0.000 1.029 82 D CA 1.171 55.191 54.000 0.034 0.000 0.879 82 D CB -0.977 39.839 40.800 0.027 0.000 0.906 82 D HN 0.908 nan 8.370 nan 0.000 0.528 83 D N -0.490 119.924 120.400 0.025 0.000 3.085 83 D HA 0.521 5.161 4.640 -0.000 0.000 0.243 83 D C 0.929 177.244 176.300 0.025 0.000 1.232 83 D CA 0.598 54.610 54.000 0.020 0.000 0.913 83 D CB -1.468 39.340 40.800 0.014 0.000 1.108 83 D HN 1.152 nan 8.370 nan 0.000 0.468 84 T N -2.378 112.195 114.554 0.032 0.000 3.284 84 T HA 0.434 4.784 4.350 -0.000 0.000 0.429 84 T C 0.256 174.986 174.700 0.050 0.000 0.770 84 T CA -0.117 62.005 62.100 0.038 0.000 2.268 84 T CB -2.646 66.241 68.868 0.031 0.000 1.717 84 T HN 1.839 nan 8.240 nan 0.000 0.724 85 F N 2.433 122.421 119.950 0.064 0.000 2.471 85 F HA 0.669 5.196 4.527 -0.000 0.000 0.353 85 F C 0.740 176.590 175.800 0.084 0.000 1.113 85 F CA -0.455 57.597 58.000 0.086 0.000 1.262 85 F CB 0.283 39.347 39.000 0.106 0.000 1.146 85 F HN 1.052 nan 8.300 nan 0.000 0.578 86 E N 2.474 122.727 120.200 0.088 0.000 2.425 86 E HA 0.496 4.846 4.350 -0.000 0.000 0.258 86 E C 0.225 176.865 176.600 0.066 0.000 1.151 86 E CA 0.018 56.463 56.400 0.075 0.000 0.958 86 E CB 0.746 30.492 29.700 0.078 0.000 0.968 86 E HN 1.144 nan 8.360 nan 0.000 0.451 87 A N 1.898 124.746 122.820 0.047 0.000 2.371 87 A HA 0.242 4.561 4.320 -0.000 0.000 0.257 87 A C -0.229 177.332 177.584 -0.038 0.000 1.089 87 A CA -0.701 51.340 52.037 0.006 0.000 0.794 87 A CB 0.358 19.356 19.000 -0.003 0.000 1.029 87 A HN 0.591 nan 8.150 nan 0.000 0.488 88 L N 2.430 123.549 121.223 -0.175 0.000 2.534 88 L HA 0.318 4.658 4.340 -0.000 0.000 0.271 88 L C -0.195 176.575 176.870 -0.167 0.000 1.178 88 L CA 0.499 55.165 54.840 -0.290 0.000 0.907 88 L CB -0.017 41.627 42.059 -0.692 0.000 1.164 88 L HN 0.686 nan 8.230 nan 0.000 0.482 89 C N 7.245 126.501 119.300 -0.073 0.000 2.397 89 C HA 0.611 5.071 4.460 -0.000 0.000 0.325 89 C C -0.391 174.534 174.990 -0.109 0.000 1.201 89 C CA -0.886 58.061 59.018 -0.118 0.000 1.377 89 C CB -0.051 27.557 27.740 -0.220 0.000 2.038 89 C HN 0.790 nan 8.230 nan 0.000 0.457 90 I N 5.921 126.400 120.570 -0.151 0.000 2.382 90 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 90 I C -0.138 175.869 176.117 -0.184 0.000 1.007 90 I CA -0.233 60.973 61.300 -0.156 0.000 1.142 90 I CB 1.303 39.200 38.000 -0.172 0.000 1.289 90 I HN 0.556 nan 8.210 nan 0.000 0.453 91 E N 8.243 128.339 120.200 -0.173 0.000 2.299 91 E HA 0.183 4.533 4.350 -0.000 0.000 0.272 91 E C -2.015 174.457 176.600 -0.214 0.000 1.043 91 E CA -1.401 54.906 56.400 -0.154 0.000 0.895 91 E CB 0.502 30.148 29.700 -0.090 0.000 1.011 91 E HN 0.351 nan 8.360 nan 0.000 0.432 92 P HA 0.118 nan 4.420 nan 0.000 0.273 92 P C -0.283 176.939 177.300 -0.130 0.000 1.250 92 P CA -0.260 62.696 63.100 -0.241 0.000 0.793 92 P CB 0.480 32.108 31.700 -0.121 0.000 1.011 93 F N -0.388 119.562 119.950 0.000 0.000 2.378 93 F HA 0.157 4.684 4.527 -0.000 0.000 0.319 93 F C 1.754 177.558 175.800 0.006 0.000 1.155 93 F CA -0.525 57.480 58.000 0.010 0.000 1.157 93 F CB -0.229 38.784 39.000 0.022 0.000 1.252 93 F HN 0.290 nan 8.300 nan 0.000 0.550 94 S N -0.116 115.717 115.700 0.222 0.000 2.589 94 S HA 0.201 4.671 4.470 -0.000 0.000 0.256 94 S C -0.164 174.494 174.600 0.095 0.000 1.383 94 S CA -0.836 57.432 58.200 0.112 0.000 0.983 94 S CB 0.159 63.402 63.200 0.071 0.000 0.908 94 S HN 0.478 nan 8.310 nan 0.000 0.572 95 S N 2.500 118.235 115.700 0.059 0.000 2.454 95 S HA 0.552 5.022 4.470 -0.000 0.000 0.306 95 S C -2.014 172.606 174.600 0.033 0.000 1.100 95 S CA -0.980 57.248 58.200 0.047 0.000 1.087 95 S CB 0.780 64.001 63.200 0.034 0.000 1.019 95 S HN 0.768 nan 8.310 nan 0.000 0.480 96 P HA 0.252 nan 4.420 nan 0.000 0.269 96 P C -1.880 175.429 177.300 0.015 0.000 1.215 96 P CA -0.850 62.261 63.100 0.019 0.000 0.780 96 P CB -0.195 31.516 31.700 0.019 0.000 0.898 97 P HA 0.013 nan 4.420 nan 0.000 0.323 97 P C -0.411 176.893 177.300 0.007 0.000 1.435 97 P CA 0.245 63.349 63.100 0.008 0.000 0.853 97 P CB 0.001 31.704 31.700 0.005 0.000 2.066 98 E N 0.000 120.203 120.200 0.005 0.000 2.725 98 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 98 E CA 0.000 56.403 56.400 0.005 0.000 0.976 98 E CB 0.000 29.703 29.700 0.005 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440